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36138763

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	7.74	-13.08	2	4	0	57	284.75	3	↓ MOL2 SDF SMILES Flexibase

36138766

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	8.25	-13.12	2	4	0	57	319.195	3	↓ MOL2 SDF SMILES Flexibase

15935145

Analogs

34329770
34329771
52225884
52225896
52226494

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	7.06	-14.84	0	5	0	49	295.342	5	↓ MOL2 SDF SMILES Flexibase

15935309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.77	-15.26	0	4	0	40	333.313	5	↓ MOL2 SDF SMILES Flexibase

15937285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	10.17	-21	0	6	0	77	348.284	5	↓ MOL2 SDF SMILES Flexibase

15937288

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.52	11.55	-13.86	0	4	0	40	335.451	8	↓ MOL2 SDF SMILES Flexibase

15937289

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	8.48	-18.37	0	7	0	86	310.313	5	↓ MOL2 SDF SMILES Flexibase

15937290

Analogs

34329770
64540204
73138620
38038

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.44	-12.39	0	4	0	40	279.343	4	↓ MOL2 SDF SMILES Flexibase

15937292

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.45	12.96	-17.22	0	6	0	77	350.422	8	↓ MOL2 SDF SMILES Flexibase

15937294

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	12.92	-11.37	0	3	0	31	319.452	7	↓ MOL2 SDF SMILES Flexibase

64540204

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15937290

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	4.91	-14.68	1	5	0	60	281.315	4	↓ MOL2 SDF SMILES Flexibase

64540205

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52225563

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HG2A-1-E	HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.37	Binding ≤ 10μM
MIF-1-E	Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HG2A_HUMAN	P04233	HLA-DR Antigens-associated Invariant Chain, Human	900	0.37	Binding ≤ 1μM
MIF_HUMAN	P14174	Macrophage Migration Inhibitory Factor, Human	750	0.37	Binding ≤ 1μM
HG2A_HUMAN	P04233	HLA-DR Antigens-associated Invariant Chain, Human	900	0.37	Binding ≤ 10μM
MIF_HUMAN	P14174	Macrophage Migration Inhibitory Factor, Human	750	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	4.9	-15.23	1	6	0	69	311.341	5	↓ MOL2 SDF SMILES Flexibase

64540206

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HG2A-1-E	HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
MIF-3-E	Macrophage Migration Inhibitory Factor (cluster #3 Of 3), Eukaryotic	Eukaryotes	2500	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HG2A_HUMAN	P04233	HLA-DR Antigens-associated Invariant Chain, Human	1200	0.36	Binding ≤ 10μM
MIF_HUMAN	P14174	Macrophage Migration Inhibitory Factor, Human	1200	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	6.25	-15.89	1	6	0	77	309.325	5	↓ MOL2 SDF SMILES Flexibase

64549665

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52225492
52225582

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	4.96	-14.42	1	5	0	60	281.315	4	↓ MOL2 SDF SMILES Flexibase

64549669

Analogs

52225884
52225896
52226494
15935145

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	4.91	-14.05	1	5	0	60	281.315	4	↓ MOL2 SDF SMILES Flexibase

49067063

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3	0.37	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	3.04	0.37	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.66	0.38	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	7.6	0.36	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	3.04	0.37	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.66	0.38	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	7.6	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	5.53	-33.27	4	9	0	129	437.5	11	↓ MOL2 SDF SMILES Flexibase

ZINC 12

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